A1IEU
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C02 | O01 | doub | 1.21Å | 1.22Å | |
| C05 | C04 | sing | 1.53Å | 1.54Å | |
| C06 | C05 | sing | 1.53Å | 1.54Å | |
| C07 | C05 | sing | 1.53Å | 1.54Å | |
| C04 | C03 | sing | 1.53Å | 1.50Å | |
| P08 | C03 | sing | 1.82Å | 1.79Å | |
| O09 | P08 | doub | 1.48Å | 1.53Å | |
| O10 | P08 | sing | 1.61Å | 1.48Å | |
| O11 | P08 | sing | 1.61Å | 1.48Å | |
| C03 | C02 | sing | 1.51Å | 1.54Å | |
| N12 | C02 | sing | 1.35Å | 1.43Å | |
| C13 | N12 | sing | 1.47Å | 1.44Å | |
| C15 | C14 | sing | 1.51Å | 1.51Å | |
| C16 | C15 | doub | 1.38Å | 1.37Å | Aromatic |
| C17 | C16 | sing | 1.39Å | 1.41Å | Aromatic |
| C18 | C17 | doub | 1.39Å | 1.38Å | Aromatic |
| C19 | C18 | sing | 1.38Å | 1.38Å | Aromatic |
| N20 | C19 | doub | 1.32Å | 1.32Å | Aromatic |
| C14 | C13 | sing | 1.53Å | 1.58Å | |
| C21 | C13 | sing | 1.51Å | 1.50Å | |
| C23 | N22 | sing | 1.40Å | 1.42Å | |
| C24 | C23 | doub | 1.39Å | 1.37Å | Aromatic |
| C25 | C24 | sing | 1.38Å | 1.39Å | Aromatic |
| CL26 | C25 | sing | 1.74Å | 1.74Å | |
| C27 | C25 | doub | 1.38Å | 1.35Å | Aromatic |
| CL28 | C27 | sing | 1.74Å | 1.76Å | |
| C29 | C27 | sing | 1.38Å | 1.36Å | Aromatic |
| C30 | C29 | doub | 1.38Å | 1.38Å | Aromatic |
| N22 | C21 | sing | 1.35Å | 1.41Å | |
| O31 | C21 | doub | 1.21Å | 1.19Å | |
| C15 | N20 | sing | 1.32Å | 1.32Å | Aromatic |
| C23 | C30 | sing | 1.39Å | 1.37Å | Aromatic |
| N12 | H121 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C17 | H171 | sing | 1.08Å | 1.08Å | |
| C24 | H241 | sing | 1.08Å | 1.08Å | |
| C03 | H031 | sing | 1.09Å | 1.10Å | |
| C04 | H042 | sing | 1.09Å | 1.10Å | |
| C04 | H041 | sing | 1.09Å | 1.10Å | |
| C05 | H051 | sing | 1.09Å | 1.10Å | |
| C06 | H062 | sing | 1.09Å | 1.10Å | |
| C06 | H063 | sing | 1.09Å | 1.10Å | |
| C06 | H061 | sing | 1.09Å | 1.10Å | |
| C07 | H072 | sing | 1.09Å | 1.10Å | |
| C07 | H073 | sing | 1.09Å | 1.10Å | |
| C07 | H071 | sing | 1.09Å | 1.10Å | |
| C14 | H142 | sing | 1.09Å | 1.10Å | |
| C14 | H141 | sing | 1.09Å | 1.10Å | |
| C16 | H161 | sing | 1.08Å | 1.08Å | |
| C18 | H181 | sing | 1.08Å | 1.08Å | |
| C19 | H191 | sing | 1.08Å | 1.08Å | |
| C29 | H291 | sing | 1.08Å | 1.08Å | |
| C30 | H301 | sing | 1.08Å | 1.08Å | |
| N22 | H221 | sing | 0.97Å | 1.00Å | |
| O10 | H1 | sing | 0.97Å | 0.95Å | |
| O11 | H2 | sing | 0.97Å | 0.95Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| O01 | C02 | C03 | 125.5° | 120.0° |
| O01 | C02 | N12 | 120.7° | 120.0° |
| C04 | C05 | C06 | 109.3° | 109.5° |
| C04 | C05 | C07 | 113.6° | 109.5° |
| C05 | C04 | C03 | 114.3° | 109.5° |
| C05 | C04 | H042 | 108.3° | 109.4° |
| C05 | C04 | H041 | 108.2° | 109.4° |
| C04 | C05 | H051 | 107.8° | 109.5° |
| C06 | C05 | C07 | 110.2° | 109.4° |
| C06 | C05 | H051 | 107.9° | 109.5° |
| C05 | C06 | H062 | 109.5° | 109.5° |
| C05 | C06 | H063 | 109.5° | 109.5° |
| C05 | C06 | H061 | 109.5° | 109.5° |
| C07 | C05 | H051 | 107.9° | 109.5° |
| C05 | C07 | H072 | 109.5° | 109.5° |
| C05 | C07 | H073 | 109.5° | 109.5° |
| C05 | C07 | H071 | 109.5° | 109.5° |
| C04 | C03 | P08 | 113.8° | 109.5° |
| C04 | C03 | C02 | 107.3° | 109.5° |
| C04 | C03 | H031 | 108.3° | 109.5° |
| C03 | C04 | H042 | 108.2° | 109.5° |
| C03 | C04 | H041 | 108.3° | 109.5° |
| C03 | P08 | O09 | 110.8° | 109.4° |
| C03 | P08 | O10 | 109.2° | 109.5° |
| C03 | P08 | O11 | 109.5° | 109.5° |
| P08 | C03 | C02 | 114.2° | 109.5° |
| P08 | C03 | H031 | 105.2° | 109.5° |
| O09 | P08 | O10 | 96.1° | 109.5° |
| O09 | P08 | O11 | 118.5° | 109.5° |
| O10 | P08 | O11 | 112.0° | 109.5° |
| P08 | O10 | H1 | 109.5° | 114.0° |
| P08 | O11 | H2 | 109.5° | 114.0° |
| C03 | C02 | N12 | 113.8° | 120.0° |
| C02 | C03 | H031 | 107.8° | 109.5° |
| C02 | N12 | C13 | 117.4° | 120.0° |
| C02 | N12 | H121 | 121.3° | 120.0° |
| N12 | C13 | C14 | 103.8° | 109.5° |
| N12 | C13 | C21 | 114.3° | 109.4° |
| C13 | N12 | H121 | 121.3° | 120.0° |
| N12 | C13 | H131 | 111.5° | 109.5° |
| C14 | C15 | C16 | 118.6° | 119.6° |
| C15 | C14 | C13 | 112.0° | 109.4° |
| C14 | C15 | N20 | 119.4° | 119.7° |
| C15 | C14 | H142 | 108.8° | 109.5° |
| C15 | C14 | H141 | 108.8° | 109.5° |
| C15 | C16 | C17 | 119.3° | 119.2° |
| C16 | C15 | N20 | 122.0° | 120.7° |
| C15 | C16 | H161 | 120.4° | 120.4° |
| C16 | C17 | C18 | 117.1° | 118.4° |
| C16 | C17 | H171 | 121.5° | 120.7° |
| C17 | C16 | H161 | 120.3° | 120.4° |
| C17 | C18 | C19 | 119.9° | 119.1° |
| C18 | C17 | H171 | 121.5° | 120.8° |
| C17 | C18 | H181 | 120.1° | 120.4° |
| C18 | C19 | N20 | 121.4° | 120.8° |
| C19 | C18 | H181 | 120.1° | 120.5° |
| C18 | C19 | H191 | 119.3° | 119.6° |
| C19 | N20 | C15 | 120.5° | 121.7° |
| N20 | C19 | H191 | 119.3° | 119.6° |
| C14 | C13 | C21 | 106.9° | 109.5° |
| C14 | C13 | H131 | 109.4° | 109.5° |
| C13 | C14 | H142 | 108.8° | 109.5° |
| C13 | C14 | H141 | 108.8° | 109.5° |
| C13 | C21 | N22 | 112.9° | 120.0° |
| C13 | C21 | O31 | 126.1° | 120.0° |
| C21 | C13 | H131 | 110.6° | 109.5° |
| N22 | C23 | C24 | 121.7° | 120.1° |
| C23 | N22 | C21 | 126.4° | 120.0° |
| N22 | C23 | C30 | 116.0° | 120.1° |
| C23 | N22 | H221 | 116.8° | 120.0° |
| C23 | C24 | C25 | 118.6° | 120.0° |
| C24 | C23 | C30 | 121.6° | 119.9° |
| C23 | C24 | H241 | 120.7° | 120.0° |
| C24 | C25 | CL26 | 118.2° | 120.0° |
| C24 | C25 | C27 | 119.4° | 120.0° |
| C25 | C24 | H241 | 120.7° | 120.0° |
| CL26 | C25 | C27 | 122.3° | 120.0° |
| C25 | C27 | CL28 | 119.0° | 120.0° |
| C25 | C27 | C29 | 121.8° | 120.1° |
| CL28 | C27 | C29 | 119.2° | 119.9° |
| C27 | C29 | C30 | 119.7° | 120.1° |
| C27 | C29 | H291 | 120.1° | 120.0° |
| C29 | C30 | C23 | 118.5° | 120.0° |
| C30 | C29 | H291 | 120.1° | 119.9° |
| C29 | C30 | H301 | 120.7° | 120.0° |
| N22 | C21 | O31 | 121.0° | 120.0° |
| C21 | N22 | H221 | 116.8° | 120.0° |
| C23 | C30 | H301 | 120.8° | 120.0° |
| H042 | C04 | H041 | 109.5° | 109.5° |
| H062 | C06 | H063 | 109.4° | 109.4° |
| H062 | C06 | H061 | 109.4° | 109.4° |
| H063 | C06 | H061 | 109.5° | 109.5° |
| H072 | C07 | H073 | 109.5° | 109.5° |
| H072 | C07 | H071 | 109.5° | 109.4° |
| H073 | C07 | H071 | 109.5° | 109.5° |
| H142 | C14 | H141 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| O01 | C02 | C03 | C04 | 32.1° | 90.0° |
| O01 | C02 | C03 | P08 | 94.9° | 30.0° |
| O01 | C02 | C03 | N12 | 178.9° | 180.0° |
| O01 | C02 | N12 | C13 | 1.6° | 0.2° |
| O01 | C02 | N12 | H121 | 178.4° | 180.0° |
| O01 | C02 | C03 | H031 | 148.6° | 150.0° |
| C04 | C05 | C06 | C07 | 125.5° | 120.0° |
| C04 | C05 | C06 | H051 | 117.0° | 120.0° |
| C04 | C05 | C07 | H051 | 119.4° | 120.0° |
| C05 | C04 | C03 | H042 | 120.7° | 120.0° |
| C05 | C04 | C03 | H041 | 120.7° | 120.0° |
| C05 | C04 | C03 | P08 | 175.5° | 174.7° |
| C05 | C04 | C03 | C02 | 57.3° | 65.2° |
| C05 | C04 | C03 | H031 | 58.9° | 54.8° |
| C05 | C04 | H042 | H041 | 117.8° | 119.9° |
| C04 | C05 | C06 | H062 | 180.0° | 60.0° |
| C04 | C05 | C06 | H063 | 60.0° | 180.0° |
| C04 | C05 | C06 | H061 | 60.0° | 60.0° |
| C04 | C05 | C07 | H072 | 180.0° | 65.2° |
| C04 | C05 | C07 | H073 | 60.0° | 174.8° |
| C04 | C05 | C07 | H071 | 60.0° | 54.8° |
| C06 | C05 | C07 | H051 | 117.5° | 120.0° |
| C06 | C05 | C04 | C03 | 176.6° | 175.1° |
| C06 | C05 | C04 | H042 | 62.7° | 55.1° |
| C06 | C05 | C04 | H041 | 55.9° | 64.9° |
| C05 | C06 | H062 | H063 | 120.0° | 120.0° |
| C05 | C06 | H062 | H061 | 120.0° | 120.0° |
| C05 | C06 | H063 | H061 | 120.0° | 120.0° |
| C06 | C05 | C07 | H072 | 57.0° | 174.8° |
| C06 | C05 | C07 | H073 | 63.1° | 54.8° |
| C06 | C05 | C07 | H071 | 177.0° | 65.2° |
| C07 | C05 | C04 | C03 | 59.9° | 64.9° |
| C07 | C05 | C04 | H042 | 60.8° | 175.1° |
| C07 | C05 | C04 | H041 | 179.4° | 55.1° |
| C07 | C05 | C06 | H062 | 54.5° | 60.0° |
| C07 | C05 | C06 | H063 | 174.5° | 60.0° |
| C07 | C05 | C06 | H061 | 65.5° | 180.0° |
| C05 | C07 | H072 | H073 | 120.0° | 120.0° |
| C05 | C07 | H072 | H071 | 120.0° | 120.0° |
| C05 | C07 | H073 | H071 | 120.0° | 120.0° |
| C04 | C03 | P08 | C02 | 123.6° | 120.0° |
| C04 | C03 | P08 | H031 | 118.4° | 120.0° |
| C04 | C03 | P08 | O09 | 179.6° | 64.5° |
| C04 | C03 | P08 | O10 | 75.9° | 175.6° |
| C04 | C03 | P08 | O11 | 47.1° | 55.6° |
| C04 | C03 | C02 | H031 | 116.4° | 120.0° |
| C04 | C03 | C02 | N12 | 146.8° | 90.0° |
| C03 | C04 | H042 | H041 | 117.8° | 120.1° |
| C03 | C04 | C05 | H051 | 59.6° | 55.1° |
| C03 | P08 | O09 | O10 | 113.2° | 120.0° |
| C03 | P08 | O09 | O11 | 127.7° | 120.0° |
| C03 | P08 | O10 | O11 | 121.5° | 120.0° |
| P08 | C03 | C02 | H031 | 116.5° | 120.0° |
| P08 | C03 | C02 | N12 | 86.2° | 150.0° |
| P08 | C03 | C04 | H042 | 54.8° | 65.3° |
| P08 | C03 | C04 | H041 | 63.8° | 54.7° |
| C03 | P08 | O10 | H1 | 114.5° | 60.0° |
| C03 | P08 | O11 | H2 | 128.3° | 65.1° |
| O09 | P08 | O10 | O11 | 124.0° | 120.1° |
| O09 | P08 | C03 | C02 | 56.9° | 55.6° |
| O09 | P08 | C03 | H031 | 61.2° | 175.6° |
| O09 | P08 | O10 | H1 | 0.0° | 60.0° |
| O09 | P08 | O11 | H2 | 0.0° | 54.9° |
| O10 | P08 | C03 | C02 | 47.7° | 64.4° |
| O10 | P08 | C03 | H031 | 165.7° | 55.6° |
| O10 | P08 | O11 | H2 | 110.4° | 175.0° |
| O11 | P08 | C03 | C02 | 170.7° | 175.6° |
| O11 | P08 | C03 | H031 | 71.3° | 64.4° |
| O11 | P08 | O10 | H1 | 124.1° | 180.0° |
| C03 | C02 | N12 | C13 | 177.3° | 179.7° |
| C03 | C02 | N12 | H121 | 2.7° | 0.1° |
| C02 | C03 | C04 | H042 | 178.0° | 54.7° |
| C02 | C03 | C04 | H041 | 63.5° | 174.8° |
| C02 | N12 | C13 | H121 | 180.0° | 179.8° |
| C02 | N12 | C13 | C14 | 145.3° | 85.0° |
| C02 | N12 | C13 | C21 | 98.6° | 155.0° |
| C02 | N12 | C13 | H131 | 27.7° | 35.1° |
| N12 | C02 | C03 | H031 | 30.3° | 30.0° |
| N12 | C13 | C14 | C15 | 170.9° | 65.0° |
| N12 | C13 | C14 | C21 | 121.2° | 119.9° |
| N12 | C13 | C14 | H131 | 119.1° | 120.0° |
| N12 | C13 | C21 | H131 | 126.8° | 120.0° |
| N12 | C13 | C21 | N22 | 145.6° | 180.0° |
| N12 | C13 | C21 | O31 | 33.8° | 0.0° |
| N12 | C13 | C14 | H142 | 50.5° | 54.9° |
| N12 | C13 | C14 | H141 | 68.7° | 175.0° |
| C14 | C15 | C16 | N20 | 178.0° | 179.7° |
| C14 | C15 | C16 | C17 | 177.7° | 180.0° |
| C14 | C15 | N20 | C19 | 177.9° | 180.0° |
| C15 | C14 | C13 | H142 | 120.4° | 120.0° |
| C15 | C14 | C13 | H141 | 120.4° | 120.0° |
| C15 | C14 | C13 | C21 | 49.7° | 175.0° |
| C15 | C14 | C13 | H131 | 70.0° | 55.0° |
| C15 | C14 | H142 | H141 | 118.8° | 120.0° |
| C14 | C15 | C16 | H161 | 2.3° | 0.0° |
| C15 | C16 | C17 | H161 | 180.0° | 180.0° |
| C15 | C16 | C17 | C18 | 0.3° | 0.0° |
| C16 | C15 | N20 | C19 | 0.1° | 0.3° |
| C16 | C15 | C14 | C13 | 91.8° | 125.3° |
| C15 | C16 | C17 | H171 | 179.7° | 180.0° |
| C16 | C15 | C14 | H142 | 147.8° | 5.3° |
| C16 | C15 | C14 | H141 | 28.5° | 114.7° |
| C16 | C17 | C18 | H171 | 180.0° | 179.9° |
| C16 | C17 | C18 | C19 | 0.2° | 0.3° |
| C17 | C16 | C15 | N20 | 0.2° | 0.3° |
| C16 | C17 | C18 | H181 | 179.8° | 180.0° |
| C17 | C18 | C19 | H181 | 180.0° | 179.7° |
| C17 | C18 | C19 | N20 | 0.1° | 0.3° |
| C18 | C17 | C16 | H161 | 179.7° | 180.0° |
| C17 | C18 | C19 | H191 | 179.9° | 179.9° |
| C18 | C19 | N20 | H191 | 180.0° | 179.7° |
| C18 | C19 | N20 | C15 | 0.0° | 0.0° |
| C19 | C18 | C17 | H171 | 179.8° | 179.7° |
| N20 | C19 | C18 | H181 | 179.9° | 180.0° |
| C14 | C13 | C21 | H131 | 119.0° | 120.1° |
| C14 | C13 | C21 | N22 | 100.1° | 60.0° |
| C14 | C13 | C21 | O31 | 80.5° | 120.0° |
| C13 | C14 | C15 | N20 | 86.2° | 55.0° |
| C14 | C13 | N12 | H121 | 34.7° | 95.2° |
| C13 | C14 | H142 | H141 | 118.8° | 120.0° |
| C13 | C21 | N22 | C23 | 168.4° | 174.9° |
| C13 | C21 | N22 | O31 | 179.4° | 180.0° |
| C21 | C13 | N12 | H121 | 81.3° | 24.8° |
| C21 | C13 | C14 | H142 | 70.7° | 65.0° |
| C21 | C13 | C14 | H141 | 170.1° | 55.0° |
| C13 | C21 | N22 | H221 | 11.6° | 5.1° |
| N22 | C23 | C24 | C30 | 169.4° | 180.0° |
| N22 | C23 | C24 | C25 | 175.6° | 179.8° |
| N22 | C23 | C30 | C29 | 178.2° | 179.5° |
| C23 | N22 | C21 | H221 | 180.0° | 180.0° |
| C23 | N22 | C21 | O31 | 12.2° | 5.1° |
| N22 | C23 | C24 | H241 | 4.4° | 0.0° |
| N22 | C23 | C30 | H301 | 1.8° | 0.1° |
| C23 | C24 | C25 | H241 | 180.0° | 179.8° |
| C23 | C24 | C25 | CL26 | 177.3° | 180.0° |
| C23 | C24 | C25 | C27 | 1.2° | 0.1° |
| C24 | C23 | C30 | C29 | 8.2° | 0.5° |
| C24 | C23 | N22 | C21 | 4.8° | 35.2° |
| C24 | C23 | C30 | H301 | 171.8° | 180.0° |
| C24 | C23 | N22 | H221 | 175.2° | 144.8° |
| C24 | C25 | CL26 | C27 | 178.4° | 179.9° |
| C24 | C25 | C27 | CL28 | 178.8° | 179.9° |
| C24 | C25 | C27 | C29 | 1.8° | 0.1° |
| C25 | C24 | C23 | C30 | 6.3° | 0.2° |
| CL26 | C25 | C27 | CL28 | 0.4° | 0.1° |
| CL26 | C25 | C27 | C29 | 179.8° | 179.9° |
| CL26 | C25 | C24 | H241 | 2.7° | 0.2° |
| C25 | C27 | CL28 | C29 | 179.4° | 180.0° |
| C25 | C27 | C29 | C30 | 0.2° | 0.3° |
| C27 | C25 | C24 | H241 | 178.8° | 179.7° |
| C25 | C27 | C29 | H291 | 179.8° | 180.0° |
| CL28 | C27 | C29 | C30 | 179.2° | 179.7° |
| CL28 | C27 | C29 | H291 | 0.7° | 0.0° |
| C27 | C29 | C30 | H291 | 180.0° | 179.7° |
| C27 | C29 | C30 | C23 | 5.1° | 0.6° |
| C27 | C29 | C30 | H301 | 174.9° | 180.0° |
| C29 | C30 | C23 | H301 | 180.0° | 179.4° |
| C21 | N22 | C23 | C30 | 174.7° | 144.8° |
| N22 | C21 | C13 | H131 | 18.8° | 60.1° |
| O31 | C21 | C13 | H131 | 160.5° | 120.0° |
| O31 | C21 | N22 | H221 | 167.8° | 174.9° |
| N20 | C15 | C14 | H142 | 34.2° | 175.0° |
| N20 | C15 | C14 | H141 | 153.5° | 65.0° |
| N20 | C15 | C16 | H161 | 179.8° | 179.7° |
| C15 | N20 | C19 | H191 | 180.0° | 179.7° |
| C30 | C23 | C24 | H241 | 173.7° | 180.0° |
| C23 | C30 | C29 | H291 | 174.9° | 179.7° |
| C30 | C23 | N22 | H221 | 5.3° | 35.2° |
| H121 | N12 | C13 | H131 | 152.3° | 144.7° |
| H131 | C13 | C14 | H142 | 169.6° | 175.0° |
| H131 | C13 | C14 | H141 | 50.4° | 65.0° |
| H171 | C17 | C16 | H161 | 0.3° | 0.0° |
| H171 | C17 | C18 | H181 | 0.3° | 0.1° |
| H031 | C03 | C04 | H042 | 61.8° | 174.7° |
| H031 | C03 | C04 | H041 | 179.6° | 65.2° |
| H042 | C04 | C05 | H051 | 179.7° | 64.9° |
| H041 | C04 | C05 | H051 | 61.1° | 175.1° |
| H051 | C05 | C06 | H062 | 63.0° | 180.0° |
| H051 | C05 | C06 | H063 | 57.0° | 60.0° |
| H051 | C05 | C06 | H061 | 177.0° | 60.0° |
| H051 | C05 | C07 | H072 | 60.5° | 54.8° |
| H051 | C05 | C07 | H073 | 179.5° | 65.1° |
| H051 | C05 | C07 | H071 | 59.5° | 174.8° |
| H062 | C06 | H063 | H061 | 119.9° | 120.0° |
| H072 | C07 | H073 | H071 | 120.0° | 120.0° |
| H181 | C18 | C19 | H191 | 0.1° | 0.3° |
| H291 | C29 | C30 | H301 | 5.1° | 0.3° |
